N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

C41H42N10O3S — CID 134535415

About N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 134535415) has the molecular formula C41H42N10O3S and a molecular weight of 754.92 g/mol. Its IUPAC name is N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 134535415
• Molecular Formula: C41H42N10O3S
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.32
• IUPAC Name: N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccccc6)cc5NC(=O)c5cnc(N6CCNCC6)s5)o4)ccc3N)nc2)CC1
• InChI: InChI=1S/C41H42N10O3S/c1-49-19-21-50(22-20-49)30-9-12-33(44-25-30)39(52)47-34-24-29(7-10-31(34)42)36-13-14-38(54-36)46-32-11-8-28(27-5-3-2-4-6-27)23-35(32)48-40(53)37-26-45-41(55-37)51-17-15-43-16-18-51/h2-14,23-26,43,46H,15-22,42H2,1H3,(H,47,52)(H,48,53)
• InChIKey: PXJFERIGPBSVRX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 156.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 134535415) is N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccccc6)cc5NC(=O)c5cnc(N6CCNCC6)s5)o4)ccc3N)nc2)CC1.

What is the InChIKey of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The InChIKey is PXJFERIGPBSVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O3S/c1-49-19-21-50(22-20-49)30-9-12-33(44-25-30)39(52)47-34-24-29(7-10-31(34)42)36-13-14-38(54-36)46-32-11-8-28(27-5-3-2-4-6-27)23-35(32)48-40(53)37-26-45-41(55-37)51-17-15-43-16-18-51/h2-14,23-26,43,46H,15-22,42H2,1H3,(H,47,52)(H,48,53).

What are the key properties of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 754.92 g/mol, XLogP of 6.46, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]furan-2-yl]amino]-5-phenylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).